Resonance study: effect of partial triples excitation using complex absorbing potential-based Fock-space multi-reference coupled cluster
| Title | Resonance study: effect of partial triples excitation using complex absorbing potential-based Fock-space multi-reference coupled cluster |
| Publication Type | Journal Article |
| Year of Publication | 2021 |
| Authors | Jana, I, Basumallick, S, Pal, S, Vaval, N |
| Journal | International Journal of Quantum Chemistry |
| Volume | 121 |
| Issue | 17 |
| Pagination | e26738 |
| Date Published | SEP |
| Type of Article | Article; Early Access |
| ISSN | 0020-7608 |
| Keywords | complex absorbing potential, electron affinity, Fock&\#8208, negative ion resonance, partial triples, space MRCC |
| Abstract | Resonances are metastable states with finite lifetime. They play important role in physics, chemistry and biology. The theoretical calculation of resonance state is a challenging problem. In this paper we have studied the shape resonance of Be, Mg, N-2 and CO. We have used correlated independent particle approximation to the Fock space multi-reference coupled cluster singles-doubles with third-order triples (CAP-CIP-FSMRCCSD(T)) method augmented by complex absorption potential. The resonance energy and decay widths are obtained by solving a non-Hermitian eigen-value problem within FSMRCC framework. The effects of the lowest order triples on the resonance energy and decay are studied. |
| DOI | 10.1002/qua.26738, Early Access Date = MAY 2021 |
| Type of Journal (Indian or Foreign) | Foreign |
| Impact Factor (IF) | 1.747 |
Divison category:
Physical and Materials Chemistry